LAMMPS (22 Dec 2022)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
# 2d Lennard-Jones melt and subsequent energy minimization

units           lj
dimension       2
atom_style      atomic

lattice         sq2 0.8442
Lattice spacing in x,y,z = 1.5391903 1.5391903 1.5391903
region          box block 0 20 0 20 -0.1 0.1
create_box      1 box
Created orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  2 by 2 by 1 MPI processor grid
create_atoms    1 box
Created 800 atoms
  using lattice units in orthogonal box = (0 0 -0.15391903) to (30.783806 30.783806 0.15391903)
  create_atoms CPU = 0.000 seconds
mass            1 1.0

velocity        all create 5.0 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5
pair_modify     shift yes

neighbor        0.3 bin
neigh_modify    delay 0 every 1 check yes

fix             1 all nve
fix             2 all enforce2d

#dump           1 all atom 100 dump.min

#dump           2 all image 50 image.*.jpg type type #               zoom 1.6 adiam 1.5
#dump_modify    2 pad 4

#dump           3 all movie 50 movie.mpg type type #               zoom 1.6 adiam 1.5
#dump_modify    3 pad 4

thermo          100

run             1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 22 22 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   5             -2.461717       0              2.532033       5.0190509    
       100   3.2788864     -0.74311698     0              2.5316708      15.912832    
       200   3.3041082     -0.77000277     0              2.5299752      15.602653    
       300   3.3840228     -0.84859211     0              2.5312006      15.188203    
       400   3.3916063     -0.85694601     0              2.5304208      15.383853    
       500   3.3136053     -0.77935264     0              2.5301106      15.833296    
       600   3.3888915     -0.85213737     0              2.532518       15.162759    
       700   3.2123636     -0.67641846     0              2.5319297      16.31059     
       800   3.3016408     -0.76570603     0              2.5318077      15.639259    
       900   3.4621697     -0.92610292     0              2.5317391      14.773473    
      1000   3.3058424     -0.77076863     0              2.5309414      15.708171    
Loop time of 0.0588913 on 4 procs for 1000 steps with 800 atoms

Performance: 7335552.046 tau/day, 16980.445 timesteps/s, 13.584 Matom-step/s
98.7% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.024964   | 0.02792    | 0.030643   |   1.5 | 47.41
Neigh   | 0.010975   | 0.011606   | 0.012269   |   0.5 | 19.71
Comm    | 0.0095737  | 0.013082   | 0.016679   |   2.7 | 22.21
Output  | 0.00013801 | 0.00014597 | 0.00016834 |   0.0 |  0.25
Modify  | 0.0024482  | 0.002784   | 0.0031165  |   0.6 |  4.73
Other   |            | 0.003353   |            |       |  5.69

Nlocal:            200 ave         202 max         196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
Nghost:         170.25 ave         174 max         167 min
Histogram: 1 0 1 0 0 1 0 0 0 1
Neighs:        1934.75 ave        1972 max        1873 min
Histogram: 1 0 0 0 0 0 1 0 1 1

Total # of neighbors = 7739
Ave neighs/atom = 9.67375
Neighbor list builds = 203
Dangerous builds = 0

neigh_modify    delay 0 every 1 check yes

#dump_modify    1 every 25

thermo          50
min_style       fire
min_modify      alpha0 0.10 integrator verlet abcfire yes
minimize        0.0 1.0e-6 10000 10000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
  Parameters for fire:
    dmax  delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin   integrator   halfstepback   abcfire  
     0.1     20      1.1     0.5     0.1      0.99      10  0.02     verlet         yes          yes    
Per MPI rank memory allocation (min/avg/max) = 3.05 | 3.05 | 3.05 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
      1000   0             -0.77076863     0             -0.77076863     12.920868    
      1050   0.00010598264 -2.5792522      0             -2.5791463      0.64473973   
      1100   0.03027175    -2.6328498      0             -2.6026159      0.2541787    
      1150   323.9858      -2.7164686      0              320.86434      272.74119    
      1200   56.485417     -2.7532201      0              53.66159       46.934369    
      1250   73.084131     -2.7775887      0              70.215187      60.746418    
      1300   0.0093732028  -2.7997864      0             -2.7904249     -1.0074958    
      1350   93.878481     -2.8062131      0              90.954919      78.091421    
      1400   0.6750509     -2.8221348      0             -2.1479277     -0.54104683   
      1450   0.0055051479  -2.8260616      0             -2.8205634     -1.1494169    
      1500   3.3902835     -2.8365598      0              0.54948584     1.6598584    
      1550   29.496272     -2.8383251      0              26.621076      23.661825    
      1600   0.0091418689  -2.84573        0             -2.8365995     -1.1787269    
      1650   8.4344129     -2.8497187      0              5.5741512      5.9590955    
      1700   0.10674005    -2.8507709      0             -2.7441642     -1.0718813    
      1750   7.20426       -2.8557542      0              4.3395005      4.9437898    
      1800   0.00031723645 -2.8560464      0             -2.8557295     -1.1295679    
      1850   1.1409309e-06 -2.8584866      0             -2.8584854     -1.0835251    
      1900   4.7906705e-09 -2.8611123      0             -2.8611123     -1.1209731    
      1950   0.22147058    -2.8637034      0             -2.6425097     -0.92253465   
      2000   11.919205     -2.8648332      0              9.0394729      8.931184     
      2050   0.39845744    -2.8670638      0             -2.4691044     -0.78870813   
      2100   0.0018060136  -2.8678755      0             -2.8660718     -1.1401064    
      2150   6.1670181e-08 -2.8680767      0             -2.8680767     -1.1437786    
      2200   0.099863808   -2.8692437      0             -2.7695048     -1.0675837    
      2250   0.33619031    -2.8695453      0             -2.5337753     -0.87019569   
      2300   1.1420775     -2.8697446      0             -1.7290946     -0.19154811   
      2350   26.007767     -2.871085       0              23.104172      20.77429     
      2400   0.81624697    -2.8713446      0             -2.056118      -0.46963695   
      2450   0.16129922    -2.8719473      0             -2.7108497     -1.0273675    
      2500   0.13358468    -2.8720241      0             -2.7386064     -1.0508496    
      2550   2.1890251e-10 -2.8737691      0             -2.8737691     -1.1460915    
      2600   12.056761     -2.8747274      0              9.1669625      9.0316114    
      2650   0.0026843506  -2.8762831      0             -2.8736021     -1.0982461    
      2700   8.8309042e-08 -2.8770896      0             -2.8770896     -1.0929417    
      2750   0.54622385    -2.8777851      0             -2.3322441     -0.62256412   
      2800   3.4961005     -2.8782563      0              0.6134741      1.8750005    
      2850   0.49354305    -2.878997       0             -2.3860708     -0.63389989   
      2900   0.067016355   -2.8794701      0             -2.8125375     -0.99159097   
      2950   3.3736617     -2.8801251      0              0.48931947     1.8094173    
      3000   0.35235313    -2.8802611      0             -2.5283484     -0.73732014   
      3050   1.4580891e-06 -2.8807623      0             -2.8807609     -1.0268928    
      3100   1.7704349     -2.8809397      0             -1.1127178      0.46686701   
      3150   1.0925891     -2.8812004      0             -1.789977      -0.094965077  
      3200   4.3900434e-06 -2.8812725      0             -2.8812682     -1.0150972    
      3250   0.043624435   -2.8813724      0             -2.8378025     -0.98146675   
      3300   3.4956699e-06 -2.8813841      0             -2.8813806     -1.0180355    
      3350   0.0067612054  -2.8813938      0             -2.874641      -1.0121199    
      3400   0.084928532   -2.8814053      0             -2.7965829     -0.94583159   
      3450   0.098912502   -2.8818975      0             -2.7831086     -0.93232129   
      3500   0.55027418    -2.8821318      0             -2.3325455     -0.56541688   
      3550   0.010820692   -2.8821508      0             -2.8713437     -1.0202347    
      3600   0.56143927    -2.8823757      0             -2.3216383     -0.55514723   
      3650   0.35181831    -2.8824177      0             -2.5310391     -0.73135026   
      3700   0.44428427    -2.8825084      0             -2.4387794     -0.65089909   
      3750   3.6699042e-05 -2.88345        0             -2.8834133     -1.021457     
      3800   6.4946709e-06 -2.8839714      0             -2.8839649     -1.0225998    
      3850   0.00079314101 -2.8842278      0             -2.8834356     -1.0208899    
      3900   5.4954478e-07 -2.8842449      0             -2.8842444     -1.0215314    
      3950   0.00021225082 -2.884312       0             -2.8841        -1.0239565    
      4000   7.7993903e-07 -2.8846143      0             -2.8846135     -1.0219204    
      4050   1.8671423     -2.884743       0             -1.0199347      0.55251235   
      4100   1.3163806     -2.8848956      0             -1.5701605      0.089428222  
      4150   0.093914307   -2.8849723      0             -2.7911754     -0.9394604    
      4200   1.1321309e-11 -2.8849851      0             -2.8849851     -1.0185225    
      4250   0.41624187    -2.8853821      0             -2.4696606     -0.66083116   
      4300   1.0901044     -2.8854481      0             -1.7967063     -0.093310008  
      4350   0.098622187   -2.8863572      0             -2.7878583     -0.90524962   
      4400   0.00072199775 -2.8863966      0             -2.8856755     -0.98832694   
      4450   1.6249993e-07 -2.8864205      0             -2.8864203     -0.98917891   
      4500   0.091990305   -2.8864382      0             -2.7945629     -0.91178198   
      4550   0.50755457    -2.8865218      0             -2.3796016     -0.56332078   
      4600   0.08615329    -2.8876906      0             -2.801645      -0.92595604   
      4650   0.047984289   -2.8877629      0             -2.8398385     -0.95877087   
      4700   11.145392     -2.8881878      0              8.2432728      8.3954532    
      4750   5.1283279     -2.8894319      0              2.2324856      3.3049991    
      4800   1.7797582     -2.8896867      0             -1.1121532      0.4790376    
      4850   0.0094326146  -2.8911091      0             -2.8816882     -1.0233483    
      4900   8.9608382e-11 -2.8913726      0             -2.8913726     -1.0252872    
      4950   2.2686362     -2.8914744      0             -0.62567396     0.88876109   
      5000   0.0177152     -2.8934554      0             -2.8757624     -0.99455844   
      5050   5.337591      -2.8938017      0              2.4371172      3.4918841    
      5100   0.014503174   -2.893946       0             -2.8794609     -1.0007063    
      5150   1.5540564     -2.894003       0             -1.3418892      0.29698682   
      5200   4.3170235e-06 -2.8940722      0             -2.8940679     -1.0122978    
      5250   5.6448492e-12 -2.894076       0             -2.894076      -1.0122648    
      5300   0.12107617    -2.8940867      0             -2.7731618     -0.90980295   
      5350   0.00014997148 -2.8941346      0             -2.8939849     -1.0107548    
      5400   0.021802249   -2.8953786      0             -2.8736036     -1.0031731    
      5450   4.6026554     -2.8956727      0              1.7012294      2.8630442    
      5500   2.0661408     -2.8959976      0             -0.8324395      0.72572066   
      5550   5.3043277e-05 -2.8962153      0             -2.8961623     -1.0125065    
      5600   0.0016058336  -2.8962627      0             -2.8946588     -1.0113875    
      5650   0.0012975297  -2.8962706      0             -2.8949747     -1.0116909    
      5700   0.026358828   -2.896276       0             -2.8699502     -0.99056147   
      5750   0.17342738    -2.8963761      0             -2.7231655     -0.86483478   
      5800   0.060934752   -2.8963929      0             -2.8355344     -0.95940713   
      5850   0.049824691   -2.8964126      0             -2.8466502     -0.96820962   
      5900   6.0799875e-05 -2.8964164      0             -2.8963557     -1.0105937    
      5950   1.2140387e-12 -2.8964171      0             -2.8964171     -1.0106479    
      6000   0.030381963   -2.8964194      0             -2.8660754     -0.98517311   
      6050   0.00089599596 -2.8964366      0             -2.8955417     -1.0109099    
      6100   1.4545282e-10 -2.8964452      0             -2.8964452     -1.0120983    
      6150   1.5873458e-05 -2.8964456      0             -2.8964298     -1.0121108    
      6200   0.0001664914  -2.8964461      0             -2.8962798     -1.0120177    
      6250   0.015608492   -2.896448       0             -2.880859      -0.99942562   
      6300   0.00017197467 -2.8972873      0             -2.8971155     -1.0083151    
      6350   2.9274254     -2.8974833      0              0.026282788    1.4593992    
      6400   0.33586366    -2.8975664      0             -2.5621225     -0.72600175   
      6450   0.44358679    -2.8976299      0             -2.4545976     -0.63518332   
      6500   0.016153424   -2.8976471      0             -2.8815139     -0.99571821   
      6550   0.054114542   -2.8976818      0             -2.8436349     -0.96172687   
      6600   0.0048278342  -2.8977072      0             -2.8928854     -1.0025389    
      6650   2.6243883e-06 -2.8977138      0             -2.8977111     -1.0075348    
      6700   0.026579851   -2.897725       0             -2.8711784     -0.98605839   
      6750   8.3645782e-05 -2.8981708      0             -2.8980872     -1.0085988    
      6800   0.058885816   -2.8982869      0             -2.8394746     -0.95390174   
      6850   1.846564e-11  -2.8983125      0             -2.8983125     -1.0035881    
      6900   1.0494617e-11 -2.8983179      0             -2.8983179     -1.0034581    
      6950   0.31146935    -2.8983966      0             -2.5873166     -0.73653512   
      7000   0.068799268   -2.8984224      0             -2.8297091     -0.93991393   
      7050   0.00051133651 -2.8985961      0             -2.8980854     -0.99675544   
      7100   0.91805088    -2.8986476      0             -1.9817443     -0.21785967   
      7150   0.02530032    -2.8993069      0             -2.8740382     -0.96072092   
      7200   0.87455846    -2.8995879      0             -2.0261227     -0.24363091   
      7250   0.10446125    -2.8997565      0             -2.7954258     -0.88791763   
      7300   0.0048514462  -2.8997861      0             -2.8949407     -0.97147045   
      7350   7.3846513e-12 -2.8997888      0             -2.8997888     -0.97528813   
      7400   5.1361611e-06 -2.8997905      0             -2.8997853     -0.97509003   
      7450   0.0022429642  -2.8997922      0             -2.897552      -0.97301257   
      7500   2.5441348e-08 -2.8997937      0             -2.8997936     -0.97470649   
      7550   0.00012873549 -2.8997951      0             -2.8996665     -0.97440978   
      7600   3.4154326e-12 -2.8997965      0             -2.8997965     -0.97432238   
      7650   0.041852756   -2.899799       0             -2.8579986     -0.93845423   
      7700   1.2249613e-06 -2.8998695      0             -2.8998682     -0.95251503   
      7750   0.068353436   -2.8998732      0             -2.8316052     -0.89520461   
      7800   0.04255128    -2.8998867      0             -2.8573886     -0.91861547   
      7850   0.00098740008 -2.8998987      0             -2.8989125     -0.94987971   
      7900   0.010662798   -2.8999002      0             -2.8892508     -0.94125062   
      7950   0.0074090712  -2.8999018      0             -2.892502      -0.9433251    
      8000   1.845399e-06  -2.8999329      0             -2.899931      -0.94607729   
      8050   0.043700378   -2.900014       0             -2.8563683     -0.90973684   
      8100   0.0015839028  -2.9000318      0             -2.8984499     -0.94471418   
      8150   0.061500028   -2.9000346      0             -2.8386114     -0.89430112   
      8200   0.30919918    -2.9001284      0             -2.5913158     -0.68831264   
      8250   0.0018368098  -2.9011701      0             -2.8993356     -0.9571315    
      8300   0.25296468    -2.9013025      0             -2.648654      -0.7476476    
      8350   0.82343119    -2.9017273      0             -2.0793254     -0.27178813   
      8400   2.9724925e-05 -2.9031385      0             -2.9031088     -0.96799905   
      8450   0.0016154932  -2.9032201      0             -2.9016066     -0.96652989   
      8500   1.1412649     -2.9035147      0             -1.7636764     -0.0030314589 
      8550   3.6139344e-06 -2.9035255      0             -2.9035219     -0.96536533   
      8600   0.09292051    -2.903559       0             -2.8107546     -0.88575848   
      8650   0.096570198   -2.9035807      0             -2.8071313     -0.88133137   
      8700   2.1416405e-07 -2.9036567      0             -2.9036564     -0.96370556   
      8750   7.5361688e-06 -2.9036586      0             -2.9036511     -0.96358791   
      8800   0.0098137127  -2.9036599      0             -2.8938584     -0.95521573   
      8850   0.04473507    -2.9036619      0             -2.8589828     -0.92555349   
      8900   0.029372466   -2.9036668      0             -2.8743311     -0.93783184   
      8950   2.548744e-12  -2.9036802      0             -2.9036802     -0.96226546   
      9000   0.042338758   -2.9036819      0             -2.8613961     -0.92656313   
      9050   0.004142723   -2.9038565      0             -2.899719      -0.97412348   
      9100   0.024168998   -2.9039239      0             -2.8797851     -0.96132883   
      9150   6.6746925e-10 -2.903927       0             -2.903927      -0.98185118   
      9200   6.7263309e-09 -2.9039831      0             -2.9039831     -0.99079866   
      9250   0.037788719   -2.9039856      0             -2.8662441     -0.95893344   
      9300   0.24559355    -2.9039986      0             -2.658712      -0.78392503   
      9350   0.042109092   -2.9040052      0             -2.8619487     -0.95710487   
      9400   5.0053658e-06 -2.9040066      0             -2.9040016     -0.99293138   
      9450   0.00069673093 -2.9040071      0             -2.9033112     -0.99242426   
      9500   3.3471536e-05 -2.9040074      0             -2.9039739     -0.99324713   
      9550   0.00218193    -2.9040076      0             -2.9018284     -0.99153227   
      9600   2.0546706e-05 -2.9040079      0             -2.9039873     -0.99366132   
      9650   3.2241744e-11 -2.9040082      0             -2.9040082     -0.99411209   
      9700   3.8430053e-05 -2.9040082      0             -2.9039698     -0.99408132   
      9750   5.1832667e-07 -2.9040082      0             -2.9040077     -0.99415763   
      9800   4.0902156e-09 -2.9040082      0             -2.9040082     -0.9941595    
      9850   2.9595816e-10 -2.9040082      0             -2.9040082     -0.99418705   
      9900   4.180492e-08  -2.9040082      0             -2.9040082     -0.99419928   
      9950   1.1820892e-07 -2.9040082      0             -2.9040081     -0.99419982   
     10000   2.8941025e-15 -2.9040082      0             -2.9040082     -0.99421776   
     10050   4.4610953e-07 -2.9040082      0             -2.9040078     -0.99421637   
     10100   1.1765034e-07 -2.9040082      0             -2.9040081     -0.99421483   
     10150   7.0142448e-15 -2.9040082      0             -2.9040082     -0.99421602   
     10200   1.1494282e-09 -2.9040082      0             -2.9040082     -0.99421602   
     10250   4.4409008e-13 -2.9040082      0             -2.9040082     -0.99421603   
     10300   2.496117e-09  -2.9040082      0             -2.9040082     -0.99421605   
     10350   4.6676633e-08 -2.9040082      0             -2.9040082     -0.9942163    
     10400   3.412796e-08  -2.9040082      0             -2.9040082     -0.99421761   
     10450   1.1962219e-08 -2.9040082      0             -2.9040082     -0.99421808   
     10500   2.1462795e-11 -2.9040082      0             -2.9040082     -0.9942181    
     10550   1.1514533e-08 -2.9040082      0             -2.9040082     -0.99421822   
     10600   1.2156455e-10 -2.9040082      0             -2.9040082     -0.9942198    
     10650   8.8615861e-20 -2.9040082      0             -2.9040082     -0.99421982   
     10700   2.0720635e-21 -2.9040082      0             -2.9040082     -0.99422002   
     10750   2.911191e-10  -2.9040082      0             -2.9040082     -0.99422034   
     10800   4.1453096e-12 -2.9040082      0             -2.9040082     -0.99422033   
     10827   6.7154111e-13 -2.9040082      0             -2.9040082     -0.99422033   
Loop time of 0.530343 on 4 procs for 9827 steps with 800 atoms

99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

Minimization stats:
  Stopping criterion = force tolerance
  Energy initial, next-to-last, final = 
    -0.770768629298115  -2.90400824931326  -2.90400824931326
  Force two-norm initial, final = 1950.9513 9.8324014e-07
  Force max component initial, final = 374.09844 1.5589558e-07
  Final line search alpha, max atom move = 0 0
  Iterations, force evaluations = 9827 9827

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.3034     | 0.32342    | 0.3327     |   2.1 | 60.98
Neigh   | 0.0046539  | 0.0049879  | 0.0051906  |   0.3 |  0.94
Comm    | 0.066037   | 0.075342   | 0.09571    |   4.3 | 14.21
Output  | 0.0021513  | 0.0023307  | 0.0028449  |   0.6 |  0.44
Modify  | 0.004196   | 0.0042194  | 0.0042552  |   0.0 |  0.80
Other   |            | 0.12       |            |       | 22.64

Nlocal:            200 ave         205 max         192 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Nghost:         170.75 ave         175 max         166 min
Histogram: 1 0 0 1 0 0 0 1 0 1
Neighs:           1744 ave        1808 max        1644 min
Histogram: 1 0 0 0 0 1 0 0 0 2

Total # of neighbors = 6976
Ave neighs/atom = 8.72
Neighbor list builds = 101
Dangerous builds = 0
Total wall time: 0:00:00
